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142217-80-9 | 9H-Purin-2-amine, N-[(4-methoxyphenyl)diphenylmethyl]-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)-
CAS No: 142217-80-9 Catalog No: AG001HZJ MDL No:MFCD22056678
Product Description
Catalog Number:
AG001HZJ
Chemical Name:
9H-Purin-2-amine, N-[(4-methoxyphenyl)diphenylmethyl]-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6-(phenylmethoxy)-
CAS Number:
142217-80-9
Molecular Formula:
C53H49N5O4
Molecular Weight:
819.9873
MDL Number:
MFCD22056678
IUPAC Name:
N-[(4-methoxyphenyl)-diphenylmethyl]-9-[(1S,3S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
InChI:
InChI=1S/C53H49N5O4/c1-38-46(36-60-33-39-18-8-3-9-19-39)48(61-34-40-20-10-4-11-21-40)32-47(38)58-37-54-49-50(58)55-52(56-51(49)62-35-41-22-12-5-13-23-41)57-53(42-24-14-6-15-25-42,43-26-16-7-17-27-43)44-28-30-45(59-2)31-29-44/h3-31,37,46-48H,1,32-36H2,2H3,(H,55,56,57)/t46-,47+,48?/m1/s1
InChI Key:
OXHGMTPGAFKZHK-SHRDPCBYSA-N
SMILES:
COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](C1=C)COCc1ccccc1)OCc1ccccc1
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
819.378g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
820.006g/mol
Monoisotopic Mass:
819.378g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
10.2
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